[gmx-users] loop energies
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 23 13:28:36 CEST 2004
On Wed, 2004-06-23 at 13:23, John Simms wrote:
> Hi all,
> I am doing some loop modelling :-(, using RAPPER to get an initial set of
> conformations (1000), i will narrow this down to about 100 and would like to
> solvate and minimize. Can I use the g_energy function to get an energy
> estimate after bfgs mimimisation just for the loop region?? Or is there
> anotherway??
yes using energy_groups in the mdp file
> Cheers
> John
>
>
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4205 fax: +46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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